2-ethyl-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 417601
• 分子式: C13H15N5O
• 平均质量: 257.2911
• 单一同位素质量: 257.12766013
• SMILES: c1(C(=O)NCc2ncc(nc2)C)cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C13H15N5O/c1-3-12-16-5-10(6-17-12)13(19)18-8-11-7-14-9(2)4-15-11/h4-7H,3,8H2,1-2H3,(H,18,19)
• InChIKey: QXQZZDHEEOAJIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-[(5-methylpyrazin-2-yl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.004893
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.16493057
• LogD (pH = 7.4): -0.16490413
• Log P: -0.16490279
• 摩尔折射率: 70.3168 cm^3
• 极化性: 26.411291 Å^3
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.29
• LOG S: -2.14
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 4